TNG-462   Click here for help

GtoPdb Ligand ID: 12902

Compound class: Synthetic organic
Comment: TNG-462 (Tango Therapuetics) is a MTA-cooperative protein arginine methyltransferases 5 (PRMT5) inhibitor, that is proposed to treat methylthioadenosine phosphorylase (MTAP) deleted solid tumours. MTAP deficient cancer cells are unable to obtain adenine and methionine from the salvage pathway [1]. Adding inhibition of PRMT5 further decreases the viability of MTAP deficient cancer cells [2]. The chemical structure shown here was revealed during the First Time Disclosures session at the ACS meeting in September 2023, and we picked it up from Drug Hunter.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 128.69
Molecular weight 520.69
XLogP 1
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

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Canonical SMILES CCC1=C(N)N=CC(=C1)NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2C3=CC4=C(C=C3)SC(=N4)C5CCN(C)CC5
Isomeric SMILES CCC1=C(N)N=CC(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2C3=CC4=C(SC(=N4)C5CCN(C)CC5)C=C3)=C1
InChI InChI=1S/C28H36N6O2S/c1-4-18-13-21(15-30-25(18)29)31-26(35)28(36)34-16-17(2)5-7-23(34)20-6-8-24-22(14-20)32-27(37-24)19-9-11-33(3)12-10-19/h6,8,13-15,17,19,23H,4-5,7,9-12,16H2,1-3H3,(H2,29,30)(H,31,35)/t17-,23+/m0/s1
InChI Key DHAGMIPSRSPWSH-GAJHUEQPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(6-amino-5-ethylpyridin-3-yl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
Database Links Click here for help
GtoPdb PubChem SID 485206023
PubChem CID 164752829
Search Google for chemical match using the InChIKey DHAGMIPSRSPWSH-GAJHUEQPSA-N
Search Google for chemicals with the same backbone DHAGMIPSRSPWSH
UniChem Compound Search for chemical match using the InChIKey DHAGMIPSRSPWSH-GAJHUEQPSA-N
UniChem Connectivity Search for chemical match using the InChIKey DHAGMIPSRSPWSH-GAJHUEQPSA-N